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Rotational constants (GHZ): 1.2902019 0.5685601 0.4466162
Standard basis: 6-311++G(d,p) (5D, 7F)
There are 337 symmetry adapted cartesian basis functions of A symmetry.
There are 327 symmetry adapted basis functions of A symmetry.
327 basis functions, 505 primitive gaussians, 337 cartesian basis functions
49 alpha electrons 49 beta electrons
nuclear repulsion energy 759.2927058887 Hartrees.
NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 327 RedAO= T EigKep= 1.60D-05 NBF= 327
NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327
ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(UB3LYP) = -1199.97032848 A.U. after 18 cycles
NFock= 18 Conv=0.42D-08 -V/T= 2.0023
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
然后是 Population analysis using the SCF density.
最后显示：
Input section not terminated by blank line.
Error termination via Lnk1e in C:\G09W\l9999.exe
（这是算的IRC过程中每个态对应的能量及轨道分布）
你看看这是什么问题呢？IRC整个跑出来是没问题的。
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楼主 Author
发表于 Post on 2019-12-10 11:22:42
